Assessing multi-objective optimization of molecules with genetic algorithms against relevant...

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Efficient evolutionary search over chemical space with large language models

H Wang, M Skreta, CT Ser, W Gao, L Kong… - arxiv preprint arxiv …, 2024 - arxiv.org
Molecular discovery, when formulated as an optimization problem, presents significant
computational challenges because optimization objectives can be non-differentiable …
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Ranking over regression for bayesian optimization and molecule selection

G Tom, S Lo, S Corapi, A Aspuru-Guzik… - arxiv preprint arxiv …, 2024 - arxiv.org
Bayesian optimization (BO) has become an indispensable tool for autonomous decision-
making across diverse applications from autonomous vehicle control to accelerated drug …
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Scaffold-Based Multi-Objective Drug Candidate Optimization

A Kruel, AD McNaughton, N Kumar - arxiv preprint arxiv:2301.07175, 2022 - arxiv.org
In therapeutic design, balancing various physiochemical properties is crucial for molecule
development, similar to how Multiparameter Optimization (MPO) evaluates multiple …
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